Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10242772

Structure

InChI Key VVMOFVNFPBAHLP-UHFFFAOYSA-N
Smiles N#CC1(NC2=CC=C(Cl)C=C2)CCN(CC=3C=CC=CC3)CC1
InChI
InChI=1/C19H20ClN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20ClN3
Molecular Weight 325.13
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 972-20-3
NORMAN SUSDAT
PubChem 70418